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Polymerization Effects on the Decomposition of a Pyrazolo-Triazine at high Temperatures and Pressures.
ChemistryOpen ( IF 2.5 ) Pub Date : 2020-04-14 , DOI: 10.1002/open.202000006 Yaojiang Li 1 , Junying Wu 1 , Lijun Yang 1 , Deshen Geng 1 , Manzoor Sultan 1 , Lang Chen 1
ChemistryOpen ( IF 2.5 ) Pub Date : 2020-04-14 , DOI: 10.1002/open.202000006 Yaojiang Li 1 , Junying Wu 1 , Lijun Yang 1 , Deshen Geng 1 , Manzoor Sultan 1 , Lang Chen 1
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4‐amino‐3‐aminopyrazole‐8‐trinitropyrazolo‐[5, 1‐c] [1, 2, 4]triazine (PTX, C5H2N8O6) has good detonation performance, thermal stability and low mechanical sensitivity, which endow it with good development prospects in insensitive ammunition applications. To study the effects of polymerization on the decomposition of PTX, the reaction processes of PTX at different conditions were simulated by quantum chemistry and molecular dynamics methods. In this paper, the effects of polymerization on the decomposition of PTX were studied in terms of species information, reaction path of PTX, bond formation and bond cleavage, evolution of small molecules and clusters, and kinetic parameters at different stages. The results show that under the high‐temperature and high‐pressure conditions, the initial reaction path of unimolecular PTX in the thermal decomposition is mainly the cleavage of C−NO2 bonds. At the same time, there are many polymerization reactions in thermal decomposition process, which may greatly affect the reaction rate and path. The higher the degree of polymerization, the larger equilibrium value of potential energy, the less energy release of thermal decomposition. Compared with the activation energy of other explosives, the activation energy of PTX is higher than that of β‐HMX and lower than that of TNT.
中文翻译：
高温高压下聚合对吡唑并三嗪分解的影响。
4-氨基-3-氨基吡唑-8-三硝基吡唑并-[5, 1-c] [1, 2, 4]三嗪（PTX, C 5 H 2 N 8 O 6 ）具有良好的爆轰性能、热稳定性和较低的机械敏感性，使其在钝感弹药应用中具有良好的发展前景。为了研究聚合对PTX分解的影响，采用量子化学和分子动力学方法模拟了不同条件下PTX的反应过程。本文从物种信息、PTX反应路径、键形成和键断裂、小分子和团簇的演化以及不同阶段的动力学参数等方面研究了聚合对PTX分解的影响。结果表明，在高温高压条件下，单分子PTX热分解的初始反应路径主要是C−NO 2键的断裂。同时，热分解过程中存在许多聚合反应，可能极大地影响反应速率和路径。聚合度越高，势能平衡值越大，热分解释放的能量越少。与其他炸药的活化能相比，PTX的活化能高于β -HMX，低于TNT。
更新日期：2020-04-14
中文翻译：
高温高压下聚合对吡唑并三嗪分解的影响。
4-氨基-3-氨基吡唑-8-三硝基吡唑并-[5, 1-c] [1, 2, 4]三嗪（PTX, C 5 H 2 N 8 O 6 ）具有良好的爆轰性能、热稳定性和较低的机械敏感性，使其在钝感弹药应用中具有良好的发展前景。为了研究聚合对PTX分解的影响，采用量子化学和分子动力学方法模拟了不同条件下PTX的反应过程。本文从物种信息、PTX反应路径、键形成和键断裂、小分子和团簇的演化以及不同阶段的动力学参数等方面研究了聚合对PTX分解的影响。结果表明，在高温高压条件下，单分子PTX热分解的初始反应路径主要是C−NO 2键的断裂。同时，热分解过程中存在许多聚合反应，可能极大地影响反应速率和路径。聚合度越高，势能平衡值越大，热分解释放的能量越少。与其他炸药的活化能相比，PTX的活化能高于β -HMX，低于TNT。
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